GENERAL INFO
Title:
bromuconazole_cis_CONF1_gas
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/205215
Program:
Gaussian 16 EM64L-G16RevC.01
Author:
Pla Terrada, Paula
Formula:
C13H12BrCl2N3O
Calculation type:
Geometry optimization Minimum
Method(s):
RB3LYP TD-FC - Grimme-D3
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.89617796
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.89617796
Eh
Zero-point correction
0.236762
Eh
Thermal correction to Energy
0.254321
Eh
Thermal correction to Enthalpy
0.255265
Eh
Thermal correction to Gibbs Free Energy
0.188032
Eh
Sum of electronic and zero-point Energies
-4236.659416
Eh
Sum of electronic and thermal Energies
-4236.641857
Eh
Sum of electronic and thermal Enthalpies
-4236.640913
Eh
Sum of electronic and thermal Free Energies
-4236.708146
Eh
IR spectrum
Selected frequency:
.... select ....
Base
25.8348
30.2878
51.8059
60.1436
64.8920
85.6492
100.9504
127.4322
171.8276
178.0940
180.1900
208.0213
285.4862
307.8393
321.9974
333.4138
346.8800
368.4849
402.3383
413.2257
459.8902
492.1183
521.2963
530.2110
563.3212
613.9036
665.1723
681.8090
692.3855
720.9898
738.5591
755.4684
791.0512
802.5935
843.0409
851.1110
861.1024
883.0742
893.9158
898.8946
940.4349
972.5192
979.2121
987.2275
1014.1239
1030.7656
1047.3472
1058.2650
1079.8017
1096.0984
1122.1713
1125.1394
1158.7344
1167.4641
1194.1026
1208.7429
1224.1541
1232.7083
1243.3020
1267.8388
1284.7675
1294.2027
1306.0125
1306.8029
1334.1675
1352.3112
1376.9117
1390.7783
1393.5842
1410.5064
1456.8449
1482.8391
1487.9558
1496.7434
1507.3875
1539.4595
1591.4446
1624.8956
2964.8894
3067.1740
3087.5281
3124.6644
3135.7679
3137.3410
3156.2473
3199.9487
3214.7154
3216.2864
3246.2918
3263.0819
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.89617796
Eh
Energy
Value
Units
HF
-4236.896178
Eh
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.89617796
Eh
Energy
Value
Units
HF
-4236.896178
Eh
Final Excitation Energies
no.
Type
Energy (eV)
Wavelength (nm)
Osc.
s^2
Orbitals
JOB
|
Energies
Energy
Value
Units
SCF Done:
-4236.96021216
Eh
Energy
Value
Units
HF
-4236.9602122
Eh
Report data
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